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Materials Theory papers — page 7

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Total energy global optimizations using non orthogonal localized orbitals
An energy functional for orbital based O(N) calculations is proposed, which depends on a number of non orthogonal, localized orbitals larger than the number of occupied states in the system, and on…
Jeongnim Kim, Francesco Mauri, Giulia GalliDec 9, 1994
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Scalable Parallel Numerical Methods and Software Tools for Material Design
A new method of solution to the local spin density approximation to the electronic Schr\"odinger equation is presented. The method is based on an efficient, parallel, adaptive multigrid eigenvalue…
E. Bylaska, S. Khon, S. Baden et al.Dec 8, 1994
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Theory of adsorption and desorption of H2/Si(001)
While the small sticking coefficient for molecular hydrogen on the Si(001) surface apparently requires a large energy barrier of adsorption, no such barrier is observed in desorption experiments. We…
E. Pehlke, M. SchefflerDec 8, 1994
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Real Space Approach to Electronic-Structure Calculations
We have applied the Finite Element Method to the self-consistent electronic structure calculations of molecules and solids for the first time. In this approach all the calculations are performed in…
Eiji Tsuchida, Masaru TsukadaDec 5, 1994
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Commensurate and modulated magnetic phases in orthorhombic A1C60
Competing magnetically ordered structures in polymerized orthorhombic A1C60 are studied. A mean-field theory for the equilibrium phases is developed using an Ising model and a classical Heisenberg…
E. J. Mele, G. V. Krishna, S. C. ErwinDec 2, 1994
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Born Effective Charges of Barium Titanate: band by band decomposition and sensitivity to structural features
The Born effective charge tensors of Barium Titanate have been calculated for each of its 4 phases. Large effective charges of Ti and O, also predicted by shell model calculations and made plausible…
Ph. Ghosez, X. Gonze, Ph. Lambin et al.Dec 2, 1994
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Order-N Density-Matrix Electronic-Structure Method for General Potentials
A new order-N method for calculating the electronic structure of general (non-tight-binding) potentials is presented. The method uses a combination of the ``purification''-based approaches…
A. E. CarlssonNov 28, 1994
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High-dimensional quantum dynamics of adsorption and desorption of H2 at Cu(111)
We performed high-dimensional quantum dynamical calculations of the dissociative adsorption and associative desorption of hydrogen on Cu(111). The potential energy surface (PES) is obtained from…
A. Gross, B. Hammer, M. Scheffler et al.Nov 22, 1994
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Density-Functional-Based Determination of the CH3-CH4 Hydrogen Exchange Reaction Barrier
Due to the overbinding that is inherent in existing local approximations to the density-functional formalism, certain reaction energies have not been accessible. Since the generalized gradient…
Mark R. PedersonNov 21, 1994
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Localized Basis for Effective Lattice Hamiltonians: Lattice Wannier Functions
A systematic method is presented for constructing effective Hamiltonians for general phonon-related structural transitions. The key feature is the application of group theoretical methods to identify…
K. M. Rabe, U. V. WaghmareNov 17, 1994
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Competing structural instabilities in cubic perovskites
We study the antiferrodistortive instability and its interaction with ferroelectricity in cubic perovskite compounds. Our first-principles calculations show that coexistence of both instabilities is…
W. ~Zhong, David VanderbiltNov 17, 1994
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Three-dimensional electronic instabilities in polymerized solid A1C60
The low-temperature structure of A1C60 (A=K, Rb) is an ordered array of polymerized C60 chains, with magnetic properties that suggest a non-metallic ground state. We study the paramagnetic state of…
S. C. Erwin, G. V. Krishna, E. J. MeleNov 16, 1994
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Frustrated H-Induced Instability of Mo(110)
Using helium atom scattering Hulpke and L"udecke recently observed a giant phonon anomaly for the hydrogen covered W(110) and Mo(110) surfaces. An explanation which is able to account for this…
B. Kohler, P. Ruggerone, S. Wilke et al.Nov 14, 1994
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Reciprocal Space Analysis of Short Range Order Intensities by the Cluster Variation Method
A reciprocal space formulation of the Cluster Variation is used in order to extract effective pair interactions in alloys from experimental short-range order diffuse intensities. The method is…
J. M. Sanchez, V. Pierron-Bohnes, F. Mejia-LiraNov 9, 1994
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Band gap and stability in the ternary intermetallic compounds NiSnM (M = Ti, Zr, Hf): A first principles study
The structural stability and electronic properties of the ternary intermetallic compounds NiSnM (M = Ti, Zr, Hf) and the closely related Heusler compounds Ni2SnM are discussed using the results of…
S. Ogut, K. M. RabeOct 27, 1994
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